Details of the Drug

General Information of Drug (ID: DM6RFLE)

Drug Name
ML364
Synonyms
1991986-30-1; 2-[(4-methylphenyl)sulfonylamino]-n-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide; NCGC00262995-02; CHEMBL3392741; SCHEMBL20782884; BCP20769; EX-A4472; ML-364; s6748; AKOS032944928; ZINC169341604; CS-6197; NCGC00262995-01; AS-55828; HY-100900; 2-((4-methylphenyl)sulfonamido)-N-(4-phenylthiazol-2-yl)-4-(trifluoromethyl)benzamide; 2-(4-Methylphenylsulfonamido)-N-(4-phenylthiazol-2-yl)-4-(trifluoromethyl)benzamide
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 517.5
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H18F3N3O3S2
IUPAC Name
2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)C(=O)NC3=NC(=CS3)C4=CC=CC=C4
InChI
InChI=1S/C24H18F3N3O3S2/c1-15-7-10-18(11-8-15)35(32,33)30-20-13-17(24(25,26)27)9-12-19(20)22(31)29-23-28-21(14-34-23)16-5-3-2-4-6-16/h2-14,30H,1H3,(H,28,29,31)
InChIKey
QZUGMNXETPARLI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
70789348
ChEBI ID
CHEMBL3392741
TTD ID
DWR6A9
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Ubiquitin carboxyl-terminal hydrolase 2 (USP2) TTUEQ1W UBP2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Deubiquitylating enzymes and drug discovery: emerging opportunities. Nat Rev Drug Discov. 2018 Jan;17(1):57-78.
2 The deubiquitylase USP2 maintains ErbB2 abundance via counteracting endocytic degradation and represents a therapeutic target in ErbB2-positive breast cancer. Cell Death Differ. 2020 Sep;27(9):2710-2725.